CID 6320911

1-ethyl-2-methyl-4-oxo-5,6-dihydro-3h-pyrido[4,3-b][1,4]benzothiazepine-6-carbonitrile

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CCC1=C(NC(=O)C2=C1SC3=CC=CC=C3C(N2)C#N)C
InChI
InChI=1S/C16H15N3OS/c1-3-10-9(2)18-16(20)14-15(10)21-13-7-5-4-6-11(13)12(8-17)19-14/h4-7,12,19H,3H2,1-2H3,(H,18,20)
InChIKey
AXVSBEHFDCOQCF-UHFFFAOYSA-N
Compound name
1-ethyl-2-methyl-4-oxo-5,6-dihydro-3H-pyrido[4,3-b][1,4]benzothiazepine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 172.7
[M+Na]+ 320.08282 183.3
[M-H]- 296.08632 174.0
[M+NH4]+ 315.12742 185.0
[M+K]+ 336.05676 179.3
[M+H-H2O]+ 280.09086 160.4
[M+HCOO]- 342.09180 180.1
[M+CH3COO]- 356.10745 180.8
[M+Na-2H]- 318.06827 174.3
[M]+ 297.09305 165.8
[M]- 297.09415 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.